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Figure 6
Hydrogen atoms in SPAnPS coloured according to the group (see text): (1) – green, (2) – white, (3) – dark red and (4) – cyan. Iterative Hirshfeld partition refinement with B3LYP/cc-pVTZ theory level and surrounding multipoles cluster. ADP values are shown at the 50% probability level (Mercury, Macrae et al., 2020BB43).

IUCrJ
Volume 7| Part 6| November 2020| Pages 1199-1215
ISSN: 2052-2525
https://doi.org/10.1107/S2052252520013603